1-[3-(10H-phenothiazin-10-yl)propyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase编号: 177042
• 分子式: C19H16N2O2S
• 平均质量: 336.40754
• 单一同位素质量: 336.09324876
• SMILES: c1ccc2c(c1)N(c1c(S2)cccc1)CCCN1C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1CCCN1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C19H16N2O2S/c22-18-10-11-19(23)21(18)13-5-12-20-14-6-1-3-8-16(14)24-17-9-4-2-7-15(17)20/h1-4,6-11H,5,12-13H2
• InChIKey: FEQITQGMLBRGJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(10H-phenothiazin-10-yl)propyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC传统名: 1-[3-(phenothiazin-10-yl)propyl]pyrrole-2,5-dione
• 别名: 1-[3-(10H-Phenothiazin-10-yl)propyl]-1H-pyrrole-2,5-dione; N-Propylmaleimide Phenothiazine

登记号

• PubChem SID: 164232952
• PubChem CID: 71751846

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3285592
• LogD (pH = 7.4): 3.3285592
• Log P: 3.3285592
• 摩尔折射率: 97.2115 cm^3
• 极化性: 36.56569 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P835950

N-Propylmaleimide Phenothiazine is the maleimide analogue of the antipsychotic Promazine (P756300).